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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000796.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9000796
loop_
_publ_author_name
'Mortier, W. J.'
'Pearce, J. R.'
_publ_section_title
;
 Thermal stability of the heulandite-type framework: Crystal structure of the
 calcium/ammonium form dehydrated at 483K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              309
_journal_page_last               314
_journal_volume                  66
_journal_year                    1981
_chemical_formula_sum            'Al2.079 Ca0.793 O18 Si6.921'
_chemical_name_mineral           Heulandite-Ca
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.41
_cell_angle_gamma                90
_cell_length_a                   17.158
_cell_length_b                   17.433
_cell_length_c                   7.388
_cell_formula_units_Z            4
_cell_volume                     2027.960
_database_code_amcsd             0000810
_exptl_crystal_density_diffrn    1.868
_cod_original_formula_sum        'Ca.793 (Si6.921 Al2.079) O18'
_cod_database_code               9000796
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 0.25910 0.50000 0.08200 0.60300
Ca2 0.03260 0.00000 0.29010 0.19000
Si1 0.32000 0.16320 0.23430 0.76900
Al1 0.32000 0.16320 0.23430 0.23100
Si2 0.06680 0.21370 0.21540 0.76900
Al2 0.06680 0.21370 0.21540 0.23100
Si3 0.21620 0.31450 0.20180 0.76900
Al3 0.21620 0.31450 0.20180 0.23100
Si4 0.20200 0.08950 0.41210 0.76900
Al4 0.20200 0.08950 0.41210 0.23100
Si5 0.00000 0.29560 0.50000 0.76900
Al5 0.00000 0.29560 0.50000 0.23100
O1 0.41900 0.15040 0.38410 1.00000
O2 0.29060 0.25130 0.24210 1.00000
O3 0.30680 0.14090 0.00910 1.00000
O4 0.01700 0.24080 0.34620 1.00000
O5 0.26270 0.10180 0.29090 1.00000
O6 0.11170 0.13370 0.30460 1.00000
O7 0.25200 0.38620 0.35580 1.00000
O8 0.13450 0.27680 0.21720 1.00000
O9 0.17650 0.00000 0.40970 1.00000
O10 0.00000 0.19480 0.00000 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000810
